I have used following keyword in the route section "polar=(DCSHG,Cubic) CPHF=RdFreq" and frequency 0.0428 a.u. In the output I have obtained alpha and beta values but how can I obtained gamma vaalues.
Some people have reported that using this keyword we will get hexadecapole moment and from that moment using the formula we will get the required result. But the hexadecapole moment I have obtained using other keywords ( "polar=DCSHG CPHF=RdFreq" and only "polar" keyword without frquency) and got the same result. Kindly tell me the correct procedure to find the static as well as dynamic second order hyperpolarizability.
I hve also used "polar=enonly" keyword. Kindly help me to solve this problem.
Hi, Please try with the following g09 input format
- %chk=
- #P B3LYP/6-31G polar=(DCSHG,Cubic) CPHF=RdFreq density=current
Title
0 1
coordinates
one space
0.0428
At the last section of out file you will get the alpha, beta, gamma tensors for both static and freq dependent.
Thank you Arun for your reply. As per your suggestion I have incorporated all these in my root section but there is no gamma tensor in the output. I have attached below input and corresponding output.
dear Jyotirmoy Deb
please tell me where you find the gamma values in the output file
Dear Jyotirmoy Deb from the output file you attached the Gaussian version you'r using is IA32W-G09RevA.02.
A02 version isn't able to measure Gamma, you should try B or D version of Gaussian.
Best
Dear Mo Fateh there is no fixed choice of w but generally standard laser radiation is used for perturbing the system. For details see these papers: Computational Condensed Matter 14 (2018) 40–45; Carbon 122 (2017) 756-760
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